double PSNR::compute(cv::Mat orig[][3], cv::Mat processed[][3], int nFrames){
std::ofstream logfile;
logfile.open ((logfile_path).c_str(), std::ios::out | std::ios::app ); //open in append mode
double sum = 0;
double tmp = 0;
for(int i=0; i<nFrames;i++){
tmp = computeSingleFrame(orig[i][0], processed[i][0]); //[0].. only on luma channel
sum += tmp;
if(loglevel > 0){ //log by frame
logfile << tmp << std::endl;
}
}
logfile.close();
double psnr = sum/nFrames;
addCalculation(psnr, nFrames);
return psnr;
}
// --- Parameterization ---------------------------------------------------- //
bool MmffForceField::setup()
{
if(!m_parameters || m_parameters->fileName() != parameterFile()){
m_parameters = new MmffParameters;
bool ok = m_parameters->read(parameterFile());
if(!ok){
setErrorString("Failed to load parameters: " + m_parameters->errorString());
delete m_parameters;
m_parameters = 0;
return false;
}
}
const boost::shared_ptr<chemkit::Topology> &topology = this->topology();
if(!topology){
return false;
}
// bond strech calculations
foreach(const chemkit::Topology::BondedInteraction &interaction, topology->bondedInteractions()){
size_t a = interaction[0];
size_t b = interaction[1];
addCalculation(new MmffBondStrechCalculation(a, b));
}
// angle bend and strech bend calculations
foreach(const chemkit::Topology::AngleInteraction &interaction, topology->angleInteractions()){
size_t a = interaction[0];
size_t b = interaction[1];
size_t c = interaction[2];
addCalculation(new MmffAngleBendCalculation(a, b, c));
addCalculation(new MmffStrechBendCalculation(a, b, c));
}
// out of plane bending calculation (for each trigonal center)
foreach(const chemkit::Topology::ImproperTorsionInteraction &interaction, topology->improperTorsionInteractions()){
size_t a = interaction[0];
size_t b = interaction[1];
size_t c = interaction[2];
size_t d = interaction[3];
addCalculation(new MmffOutOfPlaneBendingCalculation(a, b, c, d));
addCalculation(new MmffOutOfPlaneBendingCalculation(a, b, d, c));
addCalculation(new MmffOutOfPlaneBendingCalculation(c, b, d, a));
}
// torsion calculations (for each dihedral)
foreach(const chemkit::Topology::TorsionInteraction &interaction, topology->torsionInteractions()){
size_t a = interaction[0];
size_t b = interaction[1];
size_t c = interaction[2];
size_t d = interaction[3];
addCalculation(new MmffTorsionCalculation(a, b, c, d));
}
// van der waals and electrostatic calculations
foreach(const chemkit::Topology::NonbondedInteraction &interaction, topology->nonbondedInteractions()){
size_t a = interaction[0];
size_t b = interaction[1];
addCalculation(new MmffVanDerWaalsCalculation(a, b));
addCalculation(new MmffElectrostaticCalculation(a, b));
}
bool ok = true;
foreach(chemkit::ForceFieldCalculation *calculation, calculations()){
bool setup = static_cast<MmffCalculation *>(calculation)->setup(m_parameters);
if(!setup){
ok = false;
}
setCalculationSetup(calculation, setup);
}
